ChemSpider 2D Image | 2-[(Z)-(2-Hydroxybenzylidene)amino]-2-(hydroxymethyl)-1,3-propanediol | C11H15NO4

2-[(Z)-(2-Hydroxybenzylidene)amino]-2-(hydroxymethyl)-1,3-propanediol

  • Molecular FormulaC11H15NO4
  • Average mass225.241 Da
  • Monoisotopic mass225.100113 Da
  • ChemSpider ID12945477

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Propanediol, 2-(hydroxymethyl)-2-[[(1Z)-(2-hydroxyphenyl)methylene]amino]- [ACD/Index Name]
2-[(Z)-(2-Hydroxybenzyliden)amino]-2-(hydroxymethyl)-1,3-propandiol [German] [ACD/IUPAC Name]
2-[(Z)-(2-Hydroxybenzylidene)amino]-2-(hydroxymethyl)-1,3-propanediol [ACD/IUPAC Name]
2-[(Z)-(2-Hydroxybenzylidène)amino]-2-(hydroxyméthyl)-1,3-propanediol [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 515.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 345.3±19.4 °C
Index of Refraction: 1.552
Molar Refractivity: 57.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 32.54
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 36.43
Polar Surface Area: 93 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 180.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.723e+005
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.638E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -12.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0484
   Biowin2 (Non-Linear Model)     :   0.9129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0256  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7974  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8287
   Biowin6 (MITI Non-Linear Model):   0.8759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7102
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  0.501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6678 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.09
      Log Koc:  1.664 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.886E+011  hours   (7.857E+009 days)
    Half-Life from Model Lake : 2.057E+012  hours   (8.571E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.95e-006       4.7          1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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